LAMMPS (8 Feb 2023)
# simple CH4 model with LATTE

units           metal
atom_style      full

read_data       data.ch4
Reading data file ...
  triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.002 seconds

# replicate system if requested

variable        x index 1
variable        y index 1
variable        z index 1

variable        nrep equal v_x*v_y*v_z
if              "${nrep} > 1" then "replicate $x $y $z"

# initialize system

velocity        all create 0.0 87287 loop geom

pair_style      zero 1.0
pair_coeff      * *

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.00025

fix             1 all nve

fix             2 all mdi/qm virial yes elements C H
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# dynamics

thermo          10
run             100
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 20 13 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   0             -23.980353     -23.980353      348.02718    
        10   19.123151     -23.990297     -23.98041       18.774333    
        20   0.32743246    -23.980525     -23.980355     -336.7411     
        30   18.229142     -23.989832     -23.980407     -72.30124     
        40   1.3944306     -23.981078     -23.980357      335.25084    
        50   17.34967      -23.989376     -23.980405      109.38135    
        60   2.7948439     -23.981807     -23.980362     -313.70127    
        70   14.957352     -23.98813      -23.980397     -157.44458    
        80   5.1636049     -23.983039     -23.980369      297.94883    
        90   13.368191     -23.987306     -23.980394      192.91153    
       100   7.0848846     -23.984037     -23.980374     -269.0214     
Loop time of 0.0756328 on 1 procs for 100 steps with 5 atoms

Performance: 28.559 ns/day, 0.840 hours/ns, 1322.179 timesteps/s, 6.611 katom-step/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.862e-06  | 2.862e-06  | 2.862e-06  |   0.0 |  0.00
Bond    | 1.987e-06  | 1.987e-06  | 1.987e-06  |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.987e-06  | 8.987e-06  | 8.987e-06  |   0.0 |  0.01
Output  | 2.5967e-05 | 2.5967e-05 | 2.5967e-05 |   0.0 |  0.03
Modify  | 0.075581   | 0.075581   | 0.075581   |   0.0 | 99.93
Other   |            | 1.178e-05  |            |       |  0.02

Nlocal:              5 ave           5 max           5 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:              7 ave           7 max           7 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             10 ave          10 max          10 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10
Ave neighs/atom = 2
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
